methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate

C18H19NO3S — CID 86933350

IUPACmethyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)CSc2ccccc2)cc1
InChIInChI=1S/C18H19NO3S/c1-13(12-23-16-6-4-3-5-7-16)17(20)19-15-10-8-14(9-11-15)18(21)22-2/h3-11,13H,12H2,1-2H3,(H,19,20)
InChIKeyMLPFZKUZEMMCSA-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate

methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate (PubChem CID 86933350) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
PubChem CID86933350
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)CSc2ccccc2)cc1
InChIInChI=1S/C18H19NO3S/c1-13(12-23-16-6-4-3-5-7-16)17(20)19-15-10-8-14(9-11-15)18(21)22-2/h3-11,13H,12H2,1-2H3,(H,19,20)
InChIKeyMLPFZKUZEMMCSA-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
N-[4-(dimethylamino)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933345
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate
CID 2788222
methyl 4-(2,3,3-triphenylpropanoylamino)benzoate
CID 2787213
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate
CID 129404975
N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933876
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate
CID 43346448

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate (CID 86933350) is methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C(C)CSc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate?
The InChIKey is MLPFZKUZEMMCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13(12-23-16-6-4-3-5-7-16)17(20)19-15-10-8-14(9-11-15)18(21)22-2/h3-11,13H,12H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate?
methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate has a molecular weight of 329.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate is sourced from PubChem (CID 86933350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).